N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine

C25H51N3 — CID 69011229

IUPACN-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCNN1CCN(CCC)CC1
InChIInChI=1S/C25H51N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-28-24-22-27(21-4-2)23-25-28/h11-12,26H,3-10,13-25H2,1-2H3/b12-11-
InChIKeyXPGUBXSBYXIBCJ-QXMHVHEDSA-N
MW393.70 g/mol
LogP6.56
Rot. Bonds19

About N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine

N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine (PubChem CID 69011229) has the molecular formula C25H51N3 and a molecular weight of 393.70 g/mol. Its IUPAC name is N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine.

Molecular Properties

Compound NameN-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine
PubChem CID69011229
Molecular FormulaC25H51N3
Molecular Weight393.70 g/mol
Exact Mass393.41
IUPAC NameN-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCNN1CCN(CCC)CC1
InChIInChI=1S/C25H51N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-28-24-22-27(21-4-2)23-25-28/h11-12,26H,3-10,13-25H2,1-2H3/b12-11-
InChIKeyXPGUBXSBYXIBCJ-QXMHVHEDSA-N
XLogP6.56
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.70
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine?
The IUPAC name of N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine (CID 69011229) is N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine.
What is the SMILES notation for N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine?
The canonical SMILES for N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine is CCCCCCCC/C=C\CCCCCCCCNN1CCN(CCC)CC1.
What is the InChIKey of N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine?
The InChIKey is XPGUBXSBYXIBCJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H51N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-28-24-22-27(21-4-2)23-25-28/h11-12,26H,3-10,13-25H2,1-2H3/b12-11-.
What are the key properties of N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine?
N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine has a molecular weight of 393.70 g/mol, XLogP of 6.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-octadec-9-enyl]-4-propylpiperazin-1-amine is sourced from PubChem (CID 69011229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).